I was wondering if it is possible, to create molecules with pseudo-atoms,
for example the name of a prosthetic group:
I know that 'O=C(O)CC(=O)S[*]' works, but I would like to change the * with
something like 'CoA' or 'R'.
I know about the protein hack
http://www.wildcardconsulting.dk/useful-info
Hi,
in the original paper of ECFPs (Rogers, D.; Hahn, M. “Extended-Connectivity
Fingerprints.” *J. Chem. Inf. and Model.* *50*:742-54 (2010).); it says, "
that the relationship between fingerprint features and the substructures
may not always be one-to-one, " (especially for the FCFPs but also the
Dear Rdkit Community,
I would like to use figures and potential scripts from the rdkit manual in
my PhD thesis.
Is there a copyright requirement I should be aware of for reproduction of
the figures ?
Of course I would cite rdkit accordingly.
Best regards,
Paul
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